2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione

C20H16Cl2N2O5 — CID 20645310

IUPAC2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(C)c(O)c3)=C(Cl)C2=O)cc1O
InChIInChI=1S/C20H16Cl2N2O5/c1-9-3-4-10(7-12(9)25)23-17-15(21)20(28)18(16(22)19(17)27)24-11-5-6-14(29-2)13(26)8-11/h3-8,23-26H,1-2H3
InChIKeyKBYGIKQFVSVZRF-UHFFFAOYSA-N
MW435.26 g/mol
LogP3.99
Rot. Bonds5

About 2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione

2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione (PubChem CID 20645310) has the molecular formula C20H16Cl2N2O5 and a molecular weight of 435.26 g/mol. Its IUPAC name is 2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione.

Molecular Properties

Compound Name2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione
PubChem CID20645310
Molecular FormulaC20H16Cl2N2O5
Molecular Weight435.26 g/mol
Exact Mass434.04
IUPAC Name2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione
SMILESCOc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(C)c(O)c3)=C(Cl)C2=O)cc1O
InChIInChI=1S/C20H16Cl2N2O5/c1-9-3-4-10(7-12(9)25)23-17-15(21)20(28)18(16(22)19(17)27)24-11-5-6-14(29-2)13(26)8-11/h3-8,23-26H,1-2H3
InChIKeyKBYGIKQFVSVZRF-UHFFFAOYSA-N
XLogP3.99
TPSA107.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.26
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

2,5-dichloro-3,6-bis(4-methoxy-3-methylanilino)cyclohexa-2,5-diene-1,4-dione;2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione;(6E)-2,5-dichloro-3-[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]imino-6-[[4-methoxy-3-[(4-methylphenoxy)methoxy]phenyl]methylidene]cyclohexane-1,4-dione
CID 159390927
2,5-dichloro-3-(3-methoxy-4,5-dimethylanilino)-6-(3,4,5-trimethoxyanilino)cyclohexa-2,5-diene-1,4-dione
CID 134454786
2-chloro-3-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]anilino]naphthalene-1,4-dione
CID 168510262
2-methoxy-5-(3-methylbutan-2-ylamino)phenol
CID 43743784
5-(ethylamino)-2-methoxyphenol
CID 43743866
5-[(2-chloro-6-methoxyphenyl)methylamino]-2-methylphenol
CID 107700839
2-methyl-5-[[4-(3,4,5-trimethoxyanilino)-1,3,5-triazin-2-yl]amino]phenol
CID 23535780
4-[(3-hydroxy-4-methylanilino)methyl]-2,6-dimethoxyphenol
CID 107700768
2-chloro-3-[3-methoxy-4-[(4-methylanilino)methyl]anilino]naphthalene-1,4-dione
CID 58398258
2-chloro-3-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione;3-chloro-2-(3,4-dimethoxyanilino)-8,8-dimethyl-6,7-dihydro-5H-anthracene-1,4-dione
CID 86575033
(E)-2-(4-chlorophenyl)-N-(3-hydroxy-4-methoxyphenyl)ethenesulfonamide
CID 8518747
N-(3-hydroxy-4-methoxyphenyl)-4-propan-2-ylbenzenesulfonamide
CID 8518583

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione?
The IUPAC name of 2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione (CID 20645310) is 2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione.
What is the SMILES notation for 2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione?
The canonical SMILES for 2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione is COc1ccc(NC2=C(Cl)C(=O)C(Nc3ccc(C)c(O)c3)=C(Cl)C2=O)cc1O.
What is the InChIKey of 2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione?
The InChIKey is KBYGIKQFVSVZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2N2O5/c1-9-3-4-10(7-12(9)25)23-17-15(21)20(28)18(16(22)19(17)27)24-11-5-6-14(29-2)13(26)8-11/h3-8,23-26H,1-2H3.
What are the key properties of 2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione?
2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione has a molecular weight of 435.26 g/mol, XLogP of 3.99, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3-(3-hydroxy-4-methoxyanilino)-6-(3-hydroxy-4-methylanilino)cyclohexa-2,5-diene-1,4-dione is sourced from PubChem (CID 20645310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).